3-MERCAPTOPROPIONIC ACID
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 3-MERCAPTOPROPIONIC ACID |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 107-96-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6514 |
| IUPAC Name | 3-sulfanylpropanoic acid |
| InChI | InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5) |
| InChI Key | DKIDEFUBRARXTE-UHFFFAOYSA-N |
| Canonical SMILES | C(CS)C(=O)O |
| Molecular Formula | C3H6O2S |
| Wikipedia | 3-mercaptopropionic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 106.139 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 52.8 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B A M A B A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g Q A C A A A C A C E w A C A C A A A A g Q I A A C Q C A A A A A A A A A A A A A E A A A A A A A A A A A A A Q A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 38.3 |
| Monoisotopic Mass | 106.009 |
| Exact Mass | 106.009 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8883 |
| Human Intestinal Absorption | HIA+ | 0.9644 |
| Caco-2 Permeability | Caco2- | 0.5085 |
| P-glycoprotein Substrate | Non-substrate | 0.8273 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9710 |
| Non-inhibitor | 0.9766 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9321 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6613 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8255 |
| CYP450 2D6 Substrate | Non-substrate | 0.8879 |
| CYP450 3A4 Substrate | Non-substrate | 0.7807 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7736 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9300 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9600 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9679 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9577 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9689 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9591 |
| Non-inhibitor | 0.9488 | |
| AMES Toxicity | Non AMES toxic | 0.8597 |
| Carcinogens | Non-carcinogens | 0.7239 |
| Fish Toxicity | Low FHMT | 0.8465 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9798 |
| Honey Bee Toxicity | High HBT | 0.7302 |
| Biodegradation | Ready biodegradable | 0.8409 |
| Acute Oral Toxicity | II | 0.7558 |
| Carcinogenicity (Three-class) | Non-required | 0.7346 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.3009 | LogS |
| Caco-2 Permeability | 1.0140 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 3.0128 | LD50, mol/kg |
| Fish Toxicity | 3.1794 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.9436 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Carboxylic acids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Carboxylic acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Monocarboxylic acid or derivatives - Carboxylic acid - Alkylthiol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as carboxylic acids. These are compounds containing a carboxylic acid group with the formula -C(=O)OH. |
From ClassyFire